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- W1968607126 abstract "Abstract Ab initio calculations of the stationary points on the potential energy surface for the H 4 AlO 4 − species were carried out at the Hartree-Fock level with the STO/6-31G ∗ basis set. Full geometry optimisation with no symmetry constraint followed by harmonic frequency analysis predicted the existence of three minimum-energy structures. Self-consistent-field (SCF) calculations using diffuse functions were also performed in order to assess the importance of such functions for an adequate description of the anionic species H 4 AlO 4 − . The rich conformational flexibility observed is thought to be due to anomeric effects involving Al-O σ ∗ orbitals and vicinal oxygen lone pair p π orbitais. It is shown that the conformational space occupied by H 4 AlO 4 − is similar to that occupied by H 4 SiO 4 . This provides a good explanation of the ease of substitution of aluminium for silicon atoms in aluminosilicate frameworks and, in particular, it provides a ready explanation for the ease of insertion of aluminium atoms into zeolite silicate frameworks during synthesis." @default.
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- W1968607126 date "1992-05-01" @default.
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- W1968607126 title "Ab initio molecular orbital calculated stationary points on the potential energy surface of H4AlO4−—similarities with H4SiO4" @default.
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- W1968607126 doi "https://doi.org/10.1016/0166-1280(92)85047-o" @default.
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